|
3317 | 3317 | \cvsubsubsec{\texttt{gspathCV}: progress along a path defined in CV space.}{sec:cvc_gspathCV} |
3318 | 3318 | \labelkey{colvar|gspathCV} |
3319 | 3319 |
|
3320 | | -In the \texttt{gspathCV~\{...\}} and the \texttt{gzpathCV~\{...\}} block all vectors, namely $\mathbf{z}$ and $\mathbf{s}_{k}$ are defined in CV space. More specifically, $\mathbf{z} = \left[{\xi}_{1}, \cdots, {\xi}_{n}\right]$, where ${\xi}_{i}$ is the $i$-th CV. $\mathbf{s}_{k} = \left[{\xi}_{k,1}, \cdots, {\xi}_{k,n}\right]$, where ${\xi}_{k,i}$ means the $i$-th CV of the $k$-th reference frame. It should be note that these two CVs requires the \texttt{pathFile} option, which specifies a path file. Each line in the path file contains a set of space-seperated CV value of the reference frame. The sequence of reference frames matches the sequence of the lines. |
| 3320 | +In the \texttt{gspathCV~\{...\}} and the \texttt{gzpathCV~\{...\}} block all vectors, namely $\mathbf{z}$ and $\mathbf{s}_{k}$ are defined in CV space. More specifically, $\mathbf{z} = \left[{\xi}_{1}, \cdots, {\xi}_{n}\right]$, where ${\xi}_{i}$ is the $i$-th CV. $\mathbf{s}_{k} = \left[{\xi}_{k,1}, \cdots, {\xi}_{k,n}\right]$, where ${\xi}_{k,i}$ means the $i$-th CV of the $k$-th reference frame. It should be note that these two CVs requires the \texttt{pathFile} option, which specifies a path file. Each line in the path file contains a set of space-seperated CV value of the reference frame. The sequence of reference frames matches the sequence of the lines. The values of sub-CVs defined in \texttt{gspathCV~\{...\}} and the \texttt{gzpathCV~\{...\}} are passed as $\mathbf{z}$ \textbf{by their sorted names}. It is very important to manually specify the \texttt{name} fields of the sub-CVs, and if the \texttt{name} fields are not specified, Colvars would assign default names to sub-CVs, which would yield unexpected behavior. |
3321 | 3321 |
|
3322 | 3322 |
|
3323 | 3323 | \begin{cvcoptions} |
|
3450 | 3450 |
|
3451 | 3451 | \cvsubsubsec{\texttt{aspathCV}: progress along a path defined in CV space.}{sec:cvc_aspathCV} |
3452 | 3452 |
|
3453 | | -This colvar component computes the $s$ variable. |
| 3453 | +This colvar component computes the $s$ variable. The values of sub-CVs are passed \textbf{by their sorted names}. It is very important to manually specify the \texttt{name} fields of the sub-CVs, and if the \texttt{name} fields are not specified, Colvars would assign default names to sub-CVs, which would yield unexpected behavior. |
3454 | 3454 |
|
3455 | 3455 | \labelkey{colvar|aspathCV} |
3456 | 3456 |
|
|
3488 | 3488 |
|
3489 | 3489 | \cvsubsubsec{\texttt{azpathCV}: distance from a path defined in CV space.}{sec:cvc_azpathCV} |
3490 | 3490 |
|
3491 | | -This colvar component computes the $z$ variable. Options are the same as in \ref{sec:cvc_aspathCV}. |
| 3491 | +This colvar component computes the $z$ variable. Options are the same as in \ref{sec:cvc_aspathCV}. The values of sub-CVs are passed \textbf{by their sorted names}. It is very important to manually specify the \texttt{name} fields of the sub-CVs, and if the \texttt{name} fields are not specified, Colvars would assign default names to sub-CVs, which would yield unexpected behavior. |
3492 | 3492 |
|
3493 | 3493 | The usage of \texttt{azpathCV} and \texttt{aspathCV} is illustrated below: |
3494 | 3494 |
|
|
3670 | 3670 |
|
3671 | 3671 | This colvar component computes a non-linear combination of other scalar colvar components, where the transformation is defined by a dense neural network.\cite{Chen2022} |
3672 | 3672 | The network can be optimized using any framework, and its parameters are provided to Colvars in plain text files, as detailed below. |
3673 | | -An example Python script to export the parameters of a TensorFlow model is provided in \texttt{colvartools/extract\_weights\_biases.py} in the Colvars source tree. |
| 3673 | +An example Python script to export the parameters of a TensorFlow model is provided in \texttt{colvartools/extract\_weights\_biases.py} in the Colvars source tree. The values of sub-CVs are passed \textbf{by their sorted names}. It is very important to manually specify the \texttt{name} fields of the sub-CVs, and if the \texttt{name} fields are not specified, Colvars would assign default names to sub-CVs, which would yield unexpected behavior. |
3674 | 3674 |
|
3675 | 3675 | \begin{figure}[!ht] |
3676 | 3676 | \centering |
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